2 papers
cond-mat.mtrl-sci2024
Generalized Representative Structures for Atomistic Systems
James M. Goff, Coreen Mullen, Shizhong Yang +2
A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one…
cond-mat.mtrl-sci2024
Extreme Metastability of Diamond and its Transformation to BC8 Post-Diamond Phase of Carbon
Kien Nguyen-Cong, Jonathan T. Willman, Joseph M. Gonzalez +9
Diamond possesses exceptional physical properties due to its remarkably strong carbon-carbon bonding, leading to significant resilience to structural transformations at very high p…